Gaussian 09 GINC-KIMIK2025 CBGUSER 000200989 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.2055999999999 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,5,4,2,3,1/CRV:11.3,12.3,13.2,16.1/rA:41SOO1NN2CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s1s13;s2s3s14;s1s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9167.inp" -scrdir="/scratch/" chk=000200989.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 16 38 16 17 39 40 17 41 7 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 16 34 35 36 37 1.8269 1.8171 1.3821 0.993 1.207 1.4022 1.0116 1.0166 1.2827 1.0107 1.5346 1.5346 1.1071 1.1072 1.5347 1.1076 1.1072 1.5347 1.1075 1.1076 1.5347 1.1074 1.107 1.5329 1.1074 1.1075 1.5349 1.1072 1.1087 1.5323 1.1096 1.1093 1.5229 1.1105 1.1116 1.4972 1.1131 1.113 1.1061 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 16 17 17 39 17 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 15 15 32 12 12 12 16 16 34 1 1 1 13 13 36 2 2 3 1 1 4 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 38 39 40 40 41 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 13 36 37 36 37 37 3 14 14 4 5 5 102.2067 112.7813 117.6105 116.0237 113.1153 121.9299 111.3447 109.8763 109.8392 109.9089 109.8988 105.8253 111.412 109.8788 109.9062 109.8552 109.9107 105.7215 111.383 109.8779 109.8663 109.937 109.9201 105.7012 111.2873 109.8022 109.8395 109.8731 110.0338 105.862 111.1258 109.8088 109.7876 110.0667 110.07 105.8474 111.2087 109.9253 109.7199 110.0507 110.2377 105.5465 111.2162 110.3369 110.3178 109.7807 109.8054 105.2152 112.8543 109.9335 109.4318 110.7441 108.5722 104.9898 111.3636 110.9022 110.9453 109.2796 109.4466 104.6826 106.7942 110.0163 110.0151 111.0044 111.4751 107.5533 119.2566 109.2463 131.4971 108.9318 128.3923 122.5212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 17 17 17 15 15 38 38 39 39 40 40 41 41 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 34 34 35 35 1 1 1 1 1 2 2 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 17 17 16 16 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 36 37 4 5 3 14 1 5 1 5 1 4 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 1 36 37 1 36 37 1 36 37 2 3 2 3 2 3 168.3486 47.7896 -70.5251 -155.9302 28.5597 -0.0691 179.8625 37.8393 -146.3336 176.29 -7.8829 5.8373 -169.1246 -179.882 58.1309 -57.8056 -57.8737 -179.8609 64.2027 58.1481 -63.839 -179.7755 -179.8996 58.0298 -57.8584 58.111 -63.9596 -179.8478 -57.9642 179.9652 64.077 -179.8451 -57.9712 58.0523 -57.8442 64.0296 -179.9468 58.0812 179.955 -64.0214 -179.8602 -57.845 58.1349 -57.8238 64.1914 -179.8287 58.1298 -179.8551 -63.8752 179.9336 -57.9364 57.7078 58.1009 -179.7691 -64.1249 -58.0764 64.0536 179.6978 -179.9227 -57.8467 57.9831 58.2122 -179.7118 -63.882 -58.0821 63.9939 179.8237 176.755 -59.0704 55.7443 54.6976 178.8722 -66.313 -61.3197 62.8549 177.6697 179.6654 57.7341 -58.1592 57.2674 -64.6639 179.4427 -57.9437 -179.875 64.2316 72.8466 -167.2285 -47.3469 -50.8817 69.0432 -171.0752 -165.6551 -45.7301 74.1515 177.6286 -2.451 -59.5049 120.4155 54.5914 -125.4882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 222 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 58398 LenC2= 8666 LenP2D= 26702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.27D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00237 0.00302 0.00306 0.00307 0.00308 0.00315 0.00332 0.00339 0.00366 0.00447 0.00701 0.01012 0.01707 0.01925 0.02753 0.03377 0.03415 0.03420 0.03425 0.03444 0.03465 0.03482 0.03529 0.03681 0.04565 0.04757 0.04772 0.04773 0.04779 0.04782 0.04798 0.04808 0.04814 0.04912 0.05030 0.05271 0.05418 0.08263 0.08290 0.08372 0.08406 0.08411 0.08422 0.08431 0.08651 0.09722 0.11104 0.12156 0.12197 0.12239 0.12264 0.12267 0.12282 0.12296 0.12438 0.13324 0.13763 0.14573 0.15993 0.16040 0.16266 0.20237 0.21685 0.21852 0.21894 0.21906 0.21908 0.21949 0.21977 0.22112 0.22620 0.23087 0.24195 0.24951 0.25024 0.25147 0.26585 0.27396 0.28989 0.28996 0.28999 0.29005 0.29024 0.29149 0.29202 0.29707 0.32003 0.32302 0.32457 0.32488 0.32615 0.32648 0.32688 0.32772 0.32854 0.32862 0.32865 0.32871 0.32877 0.32887 0.32895 0.32903 0.32911 0.32930 0.33001 0.33046 0.33260 0.33473 0.44644 0.45016 0.45589 0.46343 0.48928 0.49886 0.70814 0.97884 RFO step: Lambda=-2.00960298D-08. 1 2 3 0.00152466 0.00000450 0.00000000 0.00000145 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.58632 3.57309 2.65923 1.88208 2.36233 2.61473 1.92021 1.92443 2.46063 1.94895 2.92014 2.92014 2.09819 2.09824 2.92023 2.09725 2.09784 2.91994 2.09757 2.09725 2.91977 2.09808 2.09859 2.91856 2.09838 2.09853 2.92112 2.09753 2.09458 2.91066 2.09153 2.09192 2.90694 2.09339 2.09794 2.86452 2.09421 2.09351 2.08605 2.08805 1.72633 1.90227 2.12263 2.05349 2.09758 2.03317 1.97791 1.90626 1.90720 1.90703 1.90709 1.85428 1.97528 1.90881 1.90692 1.90753 1.90726 1.85413 1.97565 1.90737 1.90783 1.90700 1.90798 1.85405 1.97716 1.90651 1.90614 1.90813 1.90720 1.85471 1.97102 1.90511 1.90550 1.91200 1.91171 1.85485 1.96393 1.90964 1.91202 1.90703 1.91316 1.85484 1.95657 1.91801 1.91740 1.90994 1.90913 1.84971 1.99999 1.91741 1.90054 1.90962 1.87157 1.85900 1.97822 1.93822 1.93974 1.87925 1.88157 1.84026 1.92688 1.86478 1.88412 1.93972 1.93250 1.91382 2.12273 1.93605 2.22440 1.91889 2.24333 2.12088 2.91382 0.80247 -1.25478 -2.85657 0.29894 -0.00165 3.13876 0.23285 -2.92151 -3.05610 0.07272 0.08755 -3.03870 3.13285 1.00176 -1.02096 -1.01993 3.13216 1.10944 1.00170 -1.12939 3.13107 3.12752 0.99788 -1.02445 0.99754 -1.13209 3.12876 -1.02446 3.12910 1.10676 3.11531 -1.03640 0.98530 -1.03606 1.09541 3.11711 0.98613 3.11760 -1.14388 3.13820 -1.01372 1.00702 -1.01514 1.11612 3.13686 1.00707 3.13833 -1.12411 3.12603 -1.03379 0.99314 0.99546 3.11883 -1.13743 -1.02774 1.09563 3.12256 3.13687 -1.01831 1.01031 1.00948 3.13749 -1.11708 -1.01863 1.10938 3.13800 3.05103 -1.07427 0.95550 0.92618 3.08406 -1.16936 -1.09991 1.05798 3.08774 -3.14098 1.02408 -1.01870 1.00959 -1.10853 3.13188 -1.00970 -3.12782 1.11258 1.11371 -3.10340 -0.97185 -1.04834 1.01773 -3.13390 -3.05791 -0.99184 1.13971 3.11923 -0.02363 -1.01305 2.12728 0.96468 -2.17818 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00024 0.00022 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00007 -0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00005 -0.00007 0.00009 -0.00003 0.00002 0.00007 0.00012 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-0.00045 -0.00038 -0.00041 -0.00047 -0.00039 -0.00035 -0.00041 -0.00034 0.00007 0.00005 0.00006 0.00004 0.00003 0.00004 0.00008 0.00007 0.00007 -0.00015 -0.00012 -0.00014 -0.00014 -0.00010 -0.00012 -0.00016 -0.00012 -0.00014 0.00020 0.00008 0.00007 0.00023 0.00011 0.00010 0.00024 0.00012 0.00011 -0.00015 -0.00010 -0.00023 -0.00016 -0.00011 -0.00024 -0.00013 -0.00008 -0.00021 0.00135 0.00142 0.00148 0.00155 0.00145 0.00152 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00006 -0.00002 0.00003 -0.00001 0.00001 -0.00006 -0.00001 0.00008 0.00003 0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00000 0.00003 -0.00005 -0.00005 0.00001 0.00008 -0.00011 0.00011 -0.00005 -0.00004 -0.00013 0.00010 -0.00004 0.00006 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00004 0.00098 0.00092 0.00084 -0.00074 -0.00094 0.00012 0.00027 -0.00111 -0.00092 -0.00011 0.00008 -0.00024 -0.00047 0.00022 0.00021 0.00023 0.00021 0.00021 0.00023 0.00022 0.00021 0.00023 0.00010 0.00009 0.00011 0.00011 0.00009 0.00011 0.00010 0.00009 0.00011 0.00029 0.00025 0.00025 0.00029 0.00026 0.00026 0.00026 0.00023 0.00023 0.00016 0.00014 0.00016 0.00016 0.00014 0.00016 0.00015 0.00013 0.00015 0.00047 0.00048 0.00044 0.00050 0.00051 0.00048 0.00047 0.00048 0.00045 0.00005 0.00006 0.00004 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 0.00053 0.00062 0.00059 0.00052 0.00061 0.00058 0.00057 0.00066 0.00063 0.00040 0.00020 0.00027 0.00041 0.00020 0.00027 0.00042 0.00021 0.00028 0.00035 0.00043 0.00050 0.00025 0.00033 0.00040 0.00032 0.00040 0.00047 0.00158 0.00173 0.00176 0.00192 0.00174 0.00190 -0.00025 0.00021 0.00000 0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00008 0.00000 0.00000 -0.00009 -0.00004 0.00005 -0.00001 0.00001 -0.00001 -0.00008 0.00017 0.00000 0.00004 0.00012 0.00011 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00009 0.00002 0.00005 0.00002 0.00003 -0.00002 -0.00009 0.00004 0.00002 0.00003 0.00001 -0.00002 0.00008 -0.00005 -0.00002 -0.00002 0.00002 -0.00002 0.00006 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00007 0.00004 0.00006 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00009 0.00001 0.00001 0.00004 -0.00011 -0.00005 0.00000 0.00016 -0.00014 0.00016 -0.00013 -0.00005 -0.00005 0.00021 0.00002 -0.00015 -0.00009 0.00008 -0.00009 0.00005 0.00004 -0.00004 0.00007 -0.00003 0.00290 0.00298 0.00276 -0.00277 -0.00276 0.00021 0.00042 -0.00256 -0.00257 -0.00095 -0.00095 -0.00113 -0.00113 -0.00009 -0.00006 -0.00007 -0.00004 -0.00001 -0.00003 -0.00010 -0.00008 -0.00009 0.00010 0.00009 0.00008 0.00006 0.00005 0.00003 0.00011 0.00011 0.00009 0.00012 0.00012 0.00006 0.00009 0.00009 0.00003 0.00010 0.00010 0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00007 0.00003 0.00006 0.00009 0.00005 0.00008 0.00012 0.00007 0.00011 0.00012 0.00011 0.00010 0.00011 0.00010 0.00009 0.00014 0.00013 0.00012 0.00038 0.00050 0.00045 0.00039 0.00051 0.00046 0.00041 0.00054 0.00048 0.00060 0.00028 0.00033 0.00064 0.00031 0.00037 0.00066 0.00033 0.00039 0.00020 0.00033 0.00027 0.00009 0.00022 0.00016 0.00019 0.00032 0.00026 0.00292 0.00315 0.00324 0.00346 0.00319 0.00342 3.58607 3.57330 2.65923 1.88209 2.36237 2.61474 1.92019 1.92443 2.46060 1.94892 2.92014 2.92012 2.09819 2.09824 2.92023 2.09725 2.09783 2.91993 2.09756 2.09724 2.91975 2.09809 2.09859 2.91856 2.09839 2.09853 2.92113 2.09752 2.09455 2.91065 2.09154 2.09190 2.90701 2.09339 2.09794 2.86443 2.09417 2.09356 2.08604 2.08806 1.72632 1.90219 2.12280 2.05349 2.09762 2.03329 1.97803 1.90625 1.90716 1.90701 1.90706 1.85425 1.97518 1.90882 1.90697 1.90755 1.90729 1.85411 1.97557 1.90742 1.90785 1.90703 1.90799 1.85403 1.97723 1.90646 1.90612 1.90811 1.90722 1.85469 1.97108 1.90510 1.90548 1.91197 1.91172 1.85485 1.96386 1.90968 1.91208 1.90700 1.91318 1.85483 1.95658 1.91797 1.91745 1.90995 1.90913 1.84969 2.00008 1.91742 1.90055 1.90965 1.87147 1.85894 1.97822 1.93837 1.93960 1.87941 1.88144 1.84021 1.92683 1.86499 1.88414 1.93957 1.93241 1.91391 2.12264 1.93610 2.22445 1.91885 2.24340 2.12085 2.91671 0.80545 -1.25202 -2.85934 0.29618 -0.00144 3.13918 0.23029 -2.92408 -3.05705 0.07177 0.08642 -3.03982 3.13277 1.00170 -1.02103 -1.01998 3.13215 1.10941 1.00160 -1.12947 3.13098 3.12762 0.99798 -1.02437 0.99760 -1.13204 3.12879 -1.02434 3.12920 1.10685 3.11544 -1.03628 0.98536 -1.03597 1.09550 3.11714 0.98623 3.11770 -1.14384 3.13819 -1.01373 1.00699 -1.01513 1.11613 3.13684 1.00708 3.13834 -1.12413 3.12610 -1.03376 0.99320 0.99555 3.11887 -1.13735 -1.02762 1.09570 3.12266 3.13699 -1.01820 1.01041 1.00959 3.13759 -1.11699 -1.01849 1.10951 3.13812 3.05141 -1.07377 0.95595 0.92656 3.08457 -1.16890 -1.09949 1.05851 3.08822 -3.14038 1.02436 -1.01836 1.01023 -1.10821 3.13225 -1.00905 -3.12749 1.11297 1.11391 -3.10308 -0.97158 -1.04825 1.01795 -3.13373 -3.05772 -0.99153 1.13997 3.12215 -0.02049 -1.00981 2.13074 0.96787 -2.17476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.007217 0.001525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.396159e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 16 38 16 17 39 40 17 41 7 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 16 34 35 36 37 1.8978 1.8908 1.4072 0.996 1.2501 1.3837 1.0161 1.0184 1.3021 1.0313 1.5453 1.5453 1.1103 1.1103 1.5453 1.1098 1.1101 1.5452 1.11 1.1098 1.5451 1.1103 1.1105 1.5444 1.1104 1.1105 1.5458 1.11 1.1084 1.5403 1.1068 1.107 1.5383 1.1078 1.1102 1.5158 1.1082 1.1078 1.1039 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 16 17 17 39 17 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 15 15 32 12 12 12 16 16 34 1 1 1 13 13 36 2 2 3 1 1 4 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 38 39 40 40 41 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 13 36 37 36 37 37 3 14 14 4 5 5 98.9115 108.992 121.6177 117.6566 120.1823 116.4921 113.3261 109.2209 109.2743 109.2646 109.268 106.2423 113.1751 109.3667 109.2582 109.2934 109.2778 106.2339 113.1966 109.2844 109.3106 109.2633 109.3193 106.2293 113.2827 109.2349 109.2138 109.3276 109.2744 106.2673 112.9312 109.1547 109.1774 109.5498 109.5331 106.2753 112.525 109.4144 109.5509 109.2647 109.6163 106.2748 112.1035 109.8937 109.8591 109.4315 109.3854 105.9804 114.5909 109.8596 108.8929 109.4129 107.2332 106.5126 113.3435 111.0515 111.139 107.673 107.8061 105.4391 110.4024 106.8443 107.9522 111.1378 110.7242 109.6541 121.6234 110.9276 127.4489 109.9443 128.5334 121.5174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 17 15 15 38 38 39 39 40 40 41 41 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 34 34 35 1 1 1 1 1 2 2 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 15 15 15 17 17 16 16 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 13 36 37 4 5 3 14 1 5 1 5 1 4 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 1 36 37 1 36 37 1 36 37 2 3 2 3 2 166.9494 45.9783 -71.8936 -163.6694 17.128 -0.0946 179.8375 13.3414 -167.3902 -175.1019 4.1665 5.0161 -174.1046 179.4993 57.3967 -58.4968 -58.4379 179.4595 63.5661 57.3932 -64.7094 179.3972 179.1934 57.1744 -58.6967 57.1549 -64.8641 179.2648 -58.6971 179.2839 63.4128 178.4944 -59.3814 56.4537 -59.3621 62.7622 178.5973 56.5013 178.6256 -65.5393 179.8057 -58.0818 57.6982 -58.1635 63.949 179.729 57.7007 179.8133 -64.4068 179.1081 -59.2318 56.9025 57.0355 178.6957 -65.17 -58.8851 62.775 178.9093 179.7294 -58.3447 57.8866 57.8389 179.7649 -64.0038 -58.363 63.5629 179.7942 174.8114 -61.551 54.746 53.0661 176.7038 -66.9992 -63.0201 60.6176 176.9146 -179.965 58.6756 -58.3671 57.8454 -63.514 179.4433 -57.8517 -179.2111 63.7462 63.811 -177.812 -55.6828 -60.0652 58.3118 -179.559 -175.2056 -56.8285 65.3007 178.7186 -1.3541 -58.0434 121.8839 55.2722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2055999999999 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,5,4,2,3,1/CRV:11.3,12.3,13.2,16.1/rA:41SOO1NN2CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s1s13;s2s3s14;s1s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.155098 0.000000 13.105268 2.235543 0.000000 2.630840 16.594679 15.464540 0.000000 2.800334 16.533779 15.374115 2.354887 0.000000 6.936381 7.412967 6.767400 9.502550 9.299078 0.000000 5.570576 8.719472 7.806578 8.140328 7.854633 1.534639 0.000000 8.018696 6.200958 5.315572 10.523569 10.337664 1.534558 2.534624 0.000000 4.611380 9.948640 9.215409 7.227542 6.906920 2.535749 1.534690 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7.522970 7.614327 7.125619 10.217839 9.715108 1.110315 2.179529 2.180097 2.811278 2.802224 4.243933 4.244831 5.266360 5.248836 6.658546 6.638469 9.251439 0.000000 7.208933 7.635473 7.123829 9.836096 9.726159 1.110339 2.180239 2.180159 2.803934 2.814377 4.255015 4.250834 5.263389 5.262476 6.699332 6.648384 9.054364 1.776315 0.000000 5.448463 9.025861 7.884700 7.995782 8.032293 2.181049 1.109818 2.808059 2.180142 4.255004 2.821428 5.275059 4.251063 6.672960 5.331522 7.796305 7.283742 3.095779 2.540610 0.000000 5.854351 9.013458 7.895840 8.458602 8.014993 2.179875 1.110130 2.815078 2.180172 4.250601 2.798920 5.277400 4.245609 6.667163 5.273467 7.794879 7.524041 2.530565 3.095570 1.775653 0.000000 8.293219 6.503095 5.344519 10.866697 10.574975 2.180109 2.805097 1.109987 4.251025 2.179739 5.272112 2.804368 6.679230 4.234026 7.819892 5.253406 10.023620 2.540373 3.095618 3.119221 2.581180 0.000000 8.024954 6.512878 5.333609 10.525150 10.600323 2.180320 2.817346 1.109814 4.254069 2.180337 5.293508 2.801542 6.686795 4.235368 7.867064 5.253128 9.857838 3.095651 2.530869 2.587081 3.151190 1.775481 0.000000 4.882716 10.200617 9.546893 7.510412 7.311507 2.818947 2.179711 4.254961 1.110258 5.289499 2.180697 6.688891 2.789634 7.809442 4.259583 9.169489 6.668416 3.154822 2.586249 2.525719 3.095271 4.788377 4.439541 0.000000 5.363931 10.165256 9.540557 8.034534 7.325770 2.795752 2.179636 4.244669 1.110525 5.262147 2.180208 6.671852 2.803546 7.780307 4.215802 9.147479 6.963466 2.568892 3.105479 3.095176 2.544369 4.447801 4.781950 1.776710 0.000000 9.887402 5.080371 4.878252 12.555717 12.185022 2.807753 4.245443 2.178650 5.274754 1.110417 6.675194 2.183131 7.802168 2.787405 9.176185 4.205592 11.664477 2.571784 3.141895 4.783578 4.431315 2.532132 3.094761 5.474538 5.140641 0.000000 9.662032 5.095108 4.870820 12.260115 12.205643 2.805131 4.252219 2.179001 5.274469 1.110494 6.690275 2.182973 7.805935 2.791333 9.214330 4.208518 11.520984 3.117982 2.582111 4.454334 4.785779 3.094676 2.536375 5.168353 5.429080 1.776905 0.000000 3.643008 11.555920 10.467851 6.214390 5.482681 4.252301 2.822284 5.290936 2.181603 6.687394 1.109964 7.824376 2.180293 9.182473 2.794011 10.358983 5.123223 4.425822 4.790131 3.169021 2.583386 5.164380 5.493794 3.097046 2.528212 6.789792 7.042602 0.000000 2.893183 11.572301 10.452787 5.524665 5.471877 4.257578 2.805609 5.281947 2.182206 6.695991 1.108405 7.821612 2.183679 9.193020 2.874908 10.361314 4.720967 4.784626 4.466716 2.590501 3.104899 5.439371 5.177427 2.546320 3.096687 7.036186 6.834410 1.774865 0.000000 10.604476 4.094242 2.839368 13.075621 13.170455 4.255486 5.288789 2.814192 6.692319 2.184852 7.835531 1.106787 9.202611 2.175231 10.423617 2.788511 12.433997 4.786506 4.447677 5.171431 5.474272 3.138369 2.584441 6.815673 7.033604 3.100368 2.542333 7.972861 7.761541 0.000000 10.804593 4.080864 2.853455 13.346911 13.146789 4.254607 5.279377 2.810159 6.689323 2.184563 7.818690 1.106996 9.195968 2.174791 10.386080 2.787919 12.561667 4.450216 4.791110 5.451575 5.164098 2.582963 3.127115 7.046928 6.812012 2.545092 3.100157 7.747101 7.934394 1.767778 0.000000 2.999295 12.784873 12.046332 5.410040 5.053815 5.304704 4.263820 6.704090 2.833021 7.846907 2.186341 9.217292 1.107772 10.386300 2.173995 11.728663 4.492954 5.499809 5.183703 4.440432 4.795484 7.053284 6.817995 2.597468 3.179700 7.976454 7.765790 3.098342 2.524223 9.308794 9.481310 0.000000 3.800258 12.692890 11.997156 6.198522 5.162762 5.226354 4.221544 6.647107 2.765045 7.763731 2.175621 9.151186 1.110181 10.300325 2.147258 11.655423 5.004414 5.106057 5.383107 4.763284 4.436634 6.788650 7.006698 3.061873 2.537349 7.677627 7.867949 2.549652 3.093540 9.423767 9.263317 1.777290 0.000000 12.177377 2.630399 3.167259 14.746738 14.729092 5.284625 6.697684 4.260352 7.825767 2.815350 9.214448 2.196997 10.376334 1.108207 11.766893 2.132101 14.037967 5.450226 5.172398 6.832506 7.048261 4.794002 4.458083 7.758641 7.922382 3.133374 2.590288 9.473438 9.325487 2.552710 3.104261 10.356073 10.408198 0.000000 12.350875 2.610973 3.182638 14.986618 14.707216 5.282747 6.689490 4.257267 7.821982 2.814133 9.199226 2.197823 10.369196 1.107837 11.732686 2.133571 14.150187 5.156553 5.468272 7.045945 6.810304 4.451226 4.792354 7.960586 7.725302 2.584854 3.136765 9.283999 9.468792 3.104956 2.554752 10.509602 10.262025 1.763263 0.000000 2.456489 14.881405 14.003129 4.086821 2.877209 7.336203 6.093720 8.660642 4.758061 9.915294 3.547192 11.227780 2.193080 12.473660 1.103889 13.772238 2.857550 7.407799 7.445785 6.301353 6.248075 8.769301 8.812328 4.922217 4.878310 9.961721 9.997035 3.805033 3.881781 11.354156 11.319583 2.516449 2.474099 12.569175 12.536785 0.000000 2.472899 14.101117 13.043835 4.458772 3.095182 6.678906 5.295276 7.832483 4.245015 9.192889 2.832640 10.383436 2.188650 11.715648 1.104948 12.923362 3.127480 6.761517 7.040489 5.524811 5.159719 7.739605 7.997944 4.788441 4.394841 9.243979 9.459840 2.577565 3.209796 10.518485 10.321446 3.097980 2.525076 11.955939 11.782515 1.805541 0.000000 15.205021 0.995952 2.389943 17.731537 17.687120 8.385888 9.666631 7.086854 10.962073 5.813225 12.246124 4.516246 13.530768 3.274695 14.834482 1.970875 17.028040 8.491027 8.508696 9.758442 9.749602 7.199676 7.206966 11.062534 11.032272 5.973834 5.985461 12.314595 12.325316 4.694280 4.683816 13.638722 13.555094 3.541662 3.529653 15.709790 14.876479 0.000000 2.734107 16.680912 15.421927 1.016133 3.255803 9.552216 8.156915 10.523542 7.326177 11.925317 5.987266 12.969288 5.447976 14.352228 4.406031 15.445107 2.102665 10.089920 9.538386 7.720449 8.390178 10.696206 10.194117 7.286301 8.024085 12.353526 11.920195 6.328786 5.366540 12.713545 13.113855 5.330480 6.374539 14.380144 14.733797 4.468490 4.903538 17.388665 0.000000 3.663895 18.002993 16.712039 1.018366 2.546593 10.749696 9.298300 11.751037 8.402244 13.187177 6.950736 14.244766 6.263776 15.652346 4.925855 16.751052 2.063898 11.179229 10.839595 8.981011 9.385892 11.812529 11.508449 8.498058 8.958662 13.531574 13.265846 7.090353 6.503317 14.055584 14.300427 6.333447 7.025039 15.750577 15.968343 4.779775 5.167640 18.712252 1.763544 0.000000 2.993938 16.418747 15.296092 3.253760 1.031337 8.984139 7.571994 10.122338 6.505181 11.508083 5.051814 12.677567 4.165063 14.032737 2.645070 15.220779 1.989276 9.103348 9.275998 7.666593 7.452357 10.030339 10.201727 6.894310 6.687958 11.592055 11.739238 4.878596 5.166634 12.750900 12.611696 4.718362 4.499073 14.253155 14.128239 2.402074 2.357350 17.181714 4.083042 3.562482 0.000000 1.7526437 0.0582950 0.0571909 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 204 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 58398 LenC2= 8553 LenP2D= 26320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.27D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 204 204 204 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1128.12893635645 -1128.04768630671 0.081250049740 -1128.46601100890 -0.418324702191 -1128.34083077486 0.125180234036 -1128.60633719934 -0.265506424472 -1128.64651457043 -0.040177371096 -1128.64688960576 -0.000375035327 -1128.64737378225 -0.000484176496 -1128.64740671789 -0.000032935636 -1128.64740908562 -0.000002367726 -1128.64735724268 0.000051842933 -1128.64735735915 -0.000000116463 -1128.64735733025 0.000000028891 -1128.64735743252 -0.000000102262 -1128.64735744572 -0.000000013208 -1128.64735744588 -0.000000000158 -1128.64735744591 -0.000000000026 -1128.64735744591 0.000000000003 -1128.64735745 18 1.124552882303e+03 -5.031381680845e+03 1.587081972021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.84062743e-01 1.28554889e+00 3.68281742e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012579776 -0.012078302 0.022028236 0.020272819 0.022747659 0.008502444 -0.012751775 -0.066076921 -0.021901187 -0.006341457 0.008013021 -0.005275123 -0.027790036 -0.003879653 -0.002093905 -0.000617280 -0.006074538 -0.002160500 0.000281418 0.005438444 0.002361252 0.000653609 0.005415896 0.002118993 -0.001206277 -0.005594423 -0.001761533 0.000621012 -0.005228917 -0.001861902 0.000345879 0.001980226 0.003333893 0.000773634 -0.000516560 0.000373369 0.004930093 0.008318810 -0.003797127 -0.010335961 0.003136166 0.000034060 -0.006473562 0.013972020 -0.013948172 0.012482806 0.048409301 0.016413648 -0.003305211 -0.009019339 0.008861684 0.000183514 0.000724905 -0.001938667 -0.000166195 -0.000685209 0.001857873 -0.000099937 -0.000243910 0.001709744 0.000197940 0.000798809 -0.001841704 0.000284721 0.000887316 -0.001576902 0.000007177 -0.000216717 0.001720197 -0.000175784 -0.000671771 0.001740377 0.000118005 0.000908446 -0.002027773 -0.000006102 0.000782532 -0.001864442 -0.000288491 -0.000596628 0.001889787 -0.000103590 0.001280008 -0.002004293 -0.000152869 0.000898788 0.000861787 0.000011282 0.001933564 0.000183668 -0.000061051 0.001569508 0.000834318 -0.001617692 -0.001880060 -0.001124884 0.000584130 -0.002176299 -0.001280032 0.001492418 -0.002817560 -0.002822478 0.001369939 -0.004263037 0.000827377 -0.000919563 -0.001993620 0.002182553 0.002166048 0.000421278 0.000050421 -0.002555079 -0.003461331 -0.001207928 0.008167194 0.001005154 0.008093768 -0.004659281 -0.005580935 -0.006329638 0.012103777 0.004413882 -0.009161262 0.066076921 0.009930172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.66271026248 -1128.66272719837 -0.000016935889 -1128.66272675922 0.000000439145 -1128.66272730812 -0.000000548902 -1128.66272731210 -0.000000003975 -1128.66272731311 -0.000000001006 -1128.66272731314 -0.000000000032 -1128.66272731315 -0.000000000013 -1128.66272731 8 1.123847666234e+03 -4.993524147067e+03 1.568587277083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74106 1.22733 0.97788 1.00841 1.07638 0.84809 1.79187 1.80056 1.80252 0.21188 0.21104 0.21072 0.61424 0.72080 0.74612 0.47021 0.68044 0.74456 1.13238 0.85936 0.95495 0.89078 0.98796 1.18786 1.26517 0.20729 0.41588 0.51653 1.13255 0.85916 0.97815 0.85286 1.30836 1.05201 1.01357 0.45587 0.20807 0.37015 1.15908 0.83140 0.82133 0.71455 1.00329 1.14865 0.99851 0.23721 0.45364 0.22420 1.15972 0.83055 0.88083 0.73838 1.07381 0.95096 0.92099 0.31250 0.32139 0.11858 1.17431 0.81421 0.72349 0.61923 0.85981 0.87858 0.91307 0.05113 0.14439 0.20439 1.17431 0.81421 0.72323 0.62114 0.85819 0.87942 0.91453 0.05150 0.14243 0.20820 1.17431 0.81421 0.72326 0.62108 0.85704 0.87984 0.91559 0.04798 0.14193 0.21031 1.17431 0.81422 0.72330 0.62087 0.85930 0.87947 0.91322 0.04581 0.14403 0.19749 1.17430 0.81422 0.72288 0.62229 0.86071 0.87863 0.91350 0.04825 0.13985 0.19381 1.17430 0.81423 0.72380 0.61939 0.85485 0.88271 0.91756 0.03920 0.13301 0.19679 1.17428 0.81426 0.72319 0.61997 0.84185 0.88886 0.93051 0.04480 0.11599 0.22269 1.17430 0.81421 0.72210 0.62700 0.84502 0.88552 0.92482 0.02491 0.14927 0.21498 1.17424 0.81418 0.72693 0.63562 0.86023 0.89491 0.93347 0.07094 0.15073 0.22645 1.17437 0.81416 0.71799 0.78995 0.91088 0.84235 0.87379 0.17447 0.18320 0.20952 1.17473 0.81392 0.81085 0.24975 0.84290 0.86275 0.70153 0.09589 0.08902 0.18786 1.17465 0.81436 0.78057 0.39365 0.82966 0.79685 0.85505 0.22707 0.14786 0.07227 0.51387 0.29375 0.51383 0.29237 0.51360 0.28855 0.51368 0.29221 0.51355 0.28993 0.51357 0.28867 0.51361 0.29205 0.51373 0.29769 0.51370 0.29519 0.51365 0.29488 0.51311 0.29621 0.51266 0.27237 0.51221 0.26894 0.51223 0.27036 0.51151 0.26579 0.51159 0.27914 0.50582 0.24206 0.50601 0.24188 0.50956 0.20724 0.51100 0.23352 0.47356 0.15126 0.49104 0.18353 0.48690 0.18226 0.50169 0.24219 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.115875 -0.418171 -0.230741 -0.591854 -0.307702 -0.382606 -0.387146 -0.385559 -0.372016 -0.368447 -0.355834 -0.376404 -0.382141 -0.487702 -0.690673 0.170814 -0.091979 0.192384 0.193806 0.197857 0.194114 0.196518 0.197759 0.194340 0.188584 0.191107 0.191471 0.190677 0.214970 0.218848 0.217406 0.222702 0.209275 0.252116 0.252105 0.283195 0.255481 0.375181 0.325428 0.330837 0.256127 0.00000 4.22842640e-01 8.30387628e-01 4.05010723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0748 2.1106 1.0294 2.5826 -127.1455 -117.9131 -107.0392 9.7377 -10.2292 -6.1812 -9.7796 -0.5472 10.3268 9.7377 -10.2292 -6.1812 415.2197 0.2334 -15.3463 -12.8990 -14.2773 133.0761 23.7702 -10.8348 -0.0383 32.7290 -21052.5276 -728.2892 -306.9274 642.8722 -1186.5492 73.4804 43.9775 21.3098 42.2154 -3913.1643 -3382.7474 -152.7829 -379.8786 -25.7460 43.2533 0 -1128.6627273 8.369E-9 9.314E-6 -7.2708571,-0.4068369,7.6776939,7.2397065,-7.6051702,-4.5955788 C01 [X(C12H24N2O2S1)] 0.4228426 0.8303876 0.4050107 @ -0.000010303 -0.000005527 0.000006561 -0.000014364 -0.000022180 0.000012236 0.000001735 -0.000000781 -0.000016669 -0.000008534 0.000022625 0.000000224 0.000013174 -0.000001009 -0.000010598 0.000002876 -0.000003475 0.000001035 0.000000486 0.000000938 -0.000001956 -0.000000489 0.000000531 -0.000000040 -0.000008141 0.000002026 -0.000003601 -0.000004026 -0.000002259 0.000003864 0.000007677 0.000007316 0.000007763 -0.000003470 0.000005514 -0.000001210 0.000002720 -0.000030759 0.000003334 0.000038089 -0.000035701 0.000018632 -0.000020171 0.000027435 -0.000015518 -0.000009587 0.000023103 0.000023958 0.000012107 0.000014482 -0.000006673 0.000000494 -0.000000833 0.000002145 0.000000381 -0.000001180 -0.000000999 -0.000000954 0.000000701 -0.000001542 0.000000099 -0.000000386 0.000002092 0.000000018 -0.000001873 0.000003206 -0.000000437 -0.000000752 -0.000000330 0.000001670 -0.000001254 -0.000002417 0.000002539 0.000000987 0.000003093 0.000001232 -0.000002883 0.000001960 0.000000800 -0.000003447 0.000000134 0.000001387 -0.000000098 -0.000001745 -0.000002172 0.000004037 -0.000006424 -0.000002552 -0.000004475 0.000003896 0.000000201 -0.000003893 0.000004452 0.000003829 0.000010813 -0.000002557 -0.000001304 0.000007953 -0.000000707 0.000002895 0.000010336 -0.000009458 -0.000009489 -0.000001566 -0.000007660 0.000006332 -0.000001811 -0.000007648 0.000004040 -0.000000632 -0.000000881 -0.000002881 -0.000000756 0.000001552 -0.000000131 -0.000009845 -0.000004755 0.000000475 -0.000002406 0.000001727 -0.000006253 0.000000983 0.000001522 236.2055999999999 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,5,4,2,3,1/CRV:11.3,12.3,13.2,16.1/rA:41SOO1NN2CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s1s13;s2s3s14;s1s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000200989 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H24N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.2055999999999 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,5,4,2,3,1/CRV:11.3,12.3,13.2,16.1/rA:41SOO1NN2CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s1s13;s2s3s14;s1s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14992.inp" -scrdir="/scratch/" chk=000200989-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000073 0.079540 0.026871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.832563e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.4264660580 226 516 226 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2055999999999 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,5,4,2,3,1/CRV:11.3,12.3,13.2,16.1/rA:41SOO1NN2CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s1s13;s2s3s14;s1s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.457065 0.000000 13.297757 2.321142 0.000000 2.697119 17.015654 15.752300 0.000000 2.887585 16.934904 15.765206 2.343858 0.000000 7.102806 7.547361 6.841607 9.765921 9.501401 0.000000 5.675768 8.883221 7.911521 8.327184 8.063455 1.545273 0.000000 8.175030 6.319857 5.373001 10.772836 10.616063 1.545273 2.582006 0.000000 4.743332 10.127062 9.336513 7.437979 7.021987 2.579805 1.545321 3.963584 0.000000 9.579030 4.967455 4.447433 12.198622 12.024386 2.579993 3.963614 1.545163 5.159789 0.000000 3.319071 11.453381 10.471235 6.009066 5.540499 3.962814 2.581238 5.163181 1.545076 6.507175 0.000000 10.708562 3.788750 2.917064 13.265752 13.173124 3.959084 5.157334 2.575350 6.502636 1.544439 7.738433 0.000000 2.829029 12.697098 11.861775 5.370151 4.670666 5.150086 3.957114 6.500266 2.570338 7.730018 1.545793 9.059033 0.000000 12.079832 2.408698 2.482933 14.663607 14.548030 5.138868 6.487724 3.943905 7.718648 2.558886 9.051589 1.540256 10.288819 0.000000 1.897801 14.032643 13.057190 4.116529 3.143003 6.509007 5.174838 7.755849 3.960565 9.075729 2.595154 10.330471 1.538284 11.627865 0.000000 13.241770 1.407204 1.250092 15.772310 15.719019 6.468335 7.710382 5.128518 9.034419 3.921365 10.291326 2.553517 11.598377 1.515841 12.882489 0.000000 1.890800 16.287505 15.086525 1.383657 1.302108 8.908179 7.461421 9.982914 6.484925 11.402457 5.010058 12.523353 4.272203 13.909143 2.878977 15.060066 0.000000 7.522970 7.614327 7.125620 10.217839 9.715108 1.110315 2.179529 2.180097 2.811278 2.802224 4.243933 4.244832 5.266360 5.248836 6.658545 6.638469 9.251439 0.000000 7.208934 7.635473 7.123830 9.836096 9.726159 1.110339 2.180239 2.180159 2.803934 2.814376 4.255015 4.250834 5.263390 5.262477 6.699331 6.648384 9.054364 1.776315 0.000000 5.448463 9.025861 7.884700 7.995783 8.032293 2.181049 1.109818 2.808060 2.180142 4.255004 2.821428 5.275059 4.251063 6.672960 5.331521 7.796306 7.283743 3.095779 2.540610 0.000000 5.854351 9.013459 7.895841 8.458602 8.014992 2.179876 1.110131 2.815079 2.180172 4.250601 2.798919 5.277401 4.245609 6.667163 5.273466 7.794880 7.524041 2.530565 3.095570 1.775654 0.000000 8.293220 6.503094 5.344519 10.866697 10.574975 2.180110 2.805098 1.109987 4.251025 2.179739 5.272113 2.804368 6.679231 4.234025 7.819892 5.253406 10.023621 2.540374 3.095619 3.119221 2.581181 0.000000 8.024955 6.512878 5.333609 10.525150 10.600323 2.180320 2.817347 1.109815 4.254070 2.180336 5.293509 2.801542 6.686796 4.235368 7.867064 5.253128 9.857839 3.095651 2.530869 2.587081 3.151191 1.775482 0.000000 4.882717 10.200617 9.546894 7.510412 7.311508 2.818947 2.179711 4.254961 1.110258 5.289498 2.180698 6.688891 2.789635 7.809442 4.259583 9.169489 6.668416 3.154821 2.586248 2.525719 3.095271 4.788377 4.439541 0.000000 5.363931 10.165256 9.540557 8.034534 7.325770 2.795752 2.179635 4.244669 1.110525 5.262146 2.180208 6.671852 2.803547 7.780306 4.215802 9.147479 6.963466 2.568892 3.105478 3.095176 2.544368 4.447800 4.781950 1.776710 0.000000 9.887402 5.080371 4.878252 12.555717 12.185022 2.807754 4.245444 2.178650 5.274754 1.110417 6.675194 2.183131 7.802169 2.787405 9.176184 4.205593 11.664477 2.571785 3.141896 4.783578 4.431316 2.532132 3.094761 5.474538 5.140641 0.000000 9.662032 5.095109 4.870821 12.260115 12.205643 2.805131 4.252220 2.179002 5.274469 1.110495 6.690275 2.182974 7.805935 2.791333 9.214329 4.208519 11.520984 3.117982 2.582111 4.454334 4.785780 3.094677 2.536375 5.168353 5.429079 1.776905 0.000000 3.643008 11.555920 10.467851 6.214391 5.482681 4.252301 2.822283 5.290936 2.181603 6.687394 1.109963 7.824376 2.180293 9.182473 2.794011 10.358984 5.123223 4.425822 4.790131 3.169021 2.583385 5.164380 5.493795 3.097046 2.528211 6.789793 7.042602 0.000000 2.893183 11.572301 10.452788 5.524666 5.471877 4.257578 2.805609 5.281947 2.182206 6.695991 1.108406 7.821613 2.183679 9.193020 2.874907 10.361315 4.720967 4.784625 4.466716 2.590501 3.104899 5.439372 5.177427 2.546320 3.096687 7.036186 6.834410 1.774865 0.000000 10.604477 4.094242 2.839368 13.075621 13.170455 4.255486 5.288789 2.814192 6.692319 2.184853 7.835531 1.106788 9.202612 2.175231 10.423616 2.788512 12.433997 4.786506 4.447677 5.171430 5.474273 3.138368 2.584441 6.815673 7.033604 3.100368 2.542334 7.972861 7.761541 0.000000 10.804593 4.080864 2.853455 13.346911 13.146789 4.254607 5.279378 2.810159 6.689323 2.184564 7.818690 1.106996 9.195969 2.174791 10.386080 2.787920 12.561667 4.450216 4.791110 5.451575 5.164099 2.582963 3.127115 7.046928 6.812012 2.545092 3.100157 7.747101 7.934394 1.767778 0.000000 2.999295 12.784873 12.046332 5.410040 5.053815 5.304703 4.263820 6.704090 2.833020 7.846906 2.186341 9.217292 1.107772 10.386300 2.173994 11.728663 4.492954 5.499808 5.183703 4.440431 4.795483 7.053284 6.817995 2.597468 3.179700 7.976454 7.765789 3.098341 2.524222 9.308794 9.481310 0.000000 3.800259 12.692891 11.997157 6.198522 5.162762 5.226354 4.221545 6.647107 2.765045 7.763731 2.175621 9.151187 1.110181 10.300325 2.147258 11.655424 5.004414 5.106057 5.383108 4.763284 4.436634 6.788651 7.006699 3.061873 2.537350 7.677628 7.867949 2.549652 3.093541 9.423767 9.263317 1.777290 0.000000 12.177377 2.630399 3.167259 14.746737 14.729091 5.284625 6.697683 4.260351 7.825766 2.815350 9.214448 2.196996 10.376334 1.108207 11.766892 2.132102 14.037966 5.450225 5.172398 6.832505 7.048261 4.794001 4.458082 7.758641 7.922381 3.133373 2.590288 9.473437 9.325487 2.552709 3.104261 10.356072 10.408198 0.000000 12.350875 2.610973 3.182638 14.986618 14.707215 5.282747 6.689491 4.257267 7.821982 2.814133 9.199226 2.197822 10.369196 1.107837 11.732686 2.133572 14.150187 5.156553 5.468272 7.045944 6.810304 4.451225 4.792353 7.960586 7.725301 2.584854 3.136766 9.283998 9.468792 3.104956 2.554752 10.509602 10.262025 1.763263 0.000000 2.456490 14.881405 14.003129 4.086821 2.877210 7.336202 6.093719 8.660642 4.758061 9.915293 3.547192 11.227780 2.193079 12.473659 1.103890 13.772238 2.857550 7.407799 7.445785 6.301353 6.248074 8.769301 8.812328 4.922217 4.878310 9.961721 9.997035 3.805033 3.881781 11.354156 11.319582 2.516448 2.474099 12.569175 12.536785 0.000000 2.472899 14.101117 13.043836 4.458772 3.095182 6.678906 5.295276 7.832483 4.245015 9.192888 2.832639 10.383436 2.188650 11.715648 1.104948 12.923363 3.127481 6.761516 7.040489 5.524812 5.159719 7.739606 7.997945 4.788441 4.394841 9.243979 9.459840 2.577566 3.209796 10.518485 10.321446 3.097979 2.525076 11.955938 11.782515 1.805540 0.000000 15.205022 0.995953 2.389943 17.731538 17.687121 8.385888 9.666632 7.086854 10.962074 5.813226 12.246125 4.516246 13.530769 3.274695 14.834482 1.970875 17.028040 8.491027 8.508697 9.758443 9.749603 7.199676 7.206966 11.062534 11.032272 5.973834 5.985462 12.314595 12.325317 4.694281 4.683816 13.638722 13.555095 3.541663 3.529653 15.709790 14.876479 0.000000 2.734106 16.680912 15.421927 1.016133 3.255803 9.552215 8.156914 10.523542 7.326176 11.925316 5.987265 12.969288 5.447975 14.352227 4.406030 15.445107 2.102665 10.089919 9.538385 7.720449 8.390177 10.696206 10.194117 7.286301 8.024085 12.353525 11.920194 6.328785 5.366540 12.713545 13.113855 5.330479 6.374539 14.380143 14.733797 4.468490 4.903538 17.388665 0.000000 3.663895 18.002993 16.712040 1.018366 2.546593 10.749695 9.298299 11.751037 8.402243 13.187177 6.950736 14.244766 6.263775 15.652346 4.925855 16.751052 2.063898 11.179228 10.839595 8.981011 9.385892 11.812529 11.508450 8.498058 8.958662 13.531574 13.265845 7.090352 6.503317 14.055584 14.300426 6.333446 7.025039 15.750576 15.968343 4.779775 5.167640 18.712252 1.763544 0.000000 2.993938 16.418747 15.296092 3.253760 1.031337 8.984139 7.571994 10.122338 6.505181 11.508082 5.051814 12.677567 4.165063 14.032737 2.645070 15.220780 1.989277 9.103348 9.275998 7.666593 7.452356 10.030339 10.201727 6.894311 6.687958 11.592055 11.739238 4.878597 5.166634 12.750900 12.611696 4.718362 4.499073 14.253154 14.128239 2.402075 2.357350 17.181714 4.083043 3.562483 0.000000 C12H24N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2055999999999 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,5,4,2,3,1/CRV:11.3,12.3,13.2,16.1/rA:41SOO1NN2CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s1s13;s2s3s14;s1s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7526435 0.0582950 0.0571909 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 58398 LenC2= 8553 LenP2D= 26320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.27D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 204 204 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1128.15135824322 -1127.95085188422 0.200506358995 -1128.44183755550 -0.490985671272 -1128.32992316717 0.111914388323 -1128.61744040860 -0.287517241431 -1128.66079767129 -0.043357262682 -1128.66175714413 -0.000959472845 -1128.66279219410 -0.001035049972 -1128.66286478781 -0.000072593708 -1128.66271516298 0.000149624830 -1128.66271485061 0.000000312374 -1128.66271547750 -0.000000626891 -1128.66271552305 -0.000000045555 -1128.66271556711 -0.000000044056 -1128.66271557073 -0.000000003626 -1128.66271557074 -0.000000000005 -1128.66271557077 -0.000000000028 -1128.66271557 17 1.123847476602e+03 -4.993523718309e+03 1.568587060078e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 939524096 MDV= 610349419 LenX= 610349419 LenY= 610297902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860252. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.18D+02 4.78D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 8.77D+01 2.50D+00. 123 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.12D-01 6.11D-02. 122 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.75D-04 1.50D-03. 56 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.11D-08 1.27D-05. 6 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 7.89D-13 1.37D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.67D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 555 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.032 -10.533 150.580 -7.700 -6.432 128.398 305.389 -12.351 283.452 -28.413 -23.416 240.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2067.600S Sat Nov 4 13:09:00 2017 -88.08269 -18.80994 -18.76836 -14.01379 -13.96880 -10.03884 -9.99429 -9.93252 -9.91813 -9.90609 -9.89728 -9.89384 -9.89277 -9.89080 -9.88960 -9.88900 -9.88863 -7.68387 -5.70690 -5.70245 -5.69323 -1.01596 -0.93619 -0.86754 -0.78078 -0.74358 -0.73767 -0.71819 -0.69303 -0.66427 -0.63416 -0.60042 -0.56678 -0.54528 -0.52811 -0.51916 -0.51455 -0.51226 -0.48859 -0.44335 -0.44033 -0.43098 -0.42459 -0.41563 -0.41127 -0.40850 -0.39628 -0.37931 -0.37215 -0.36473 -0.35669 -0.35061 -0.34123 -0.33411 -0.33223 -0.32805 -0.31452 -0.30923 -0.30553 -0.29599 -0.29102 -0.28432 -0.28156 -0.27855 -0.27589 -0.27518 -0.26328 -0.23393 -0.20929 -0.20468 -0.19660 -0.05150 -0.01119 0.00279 0.01879 0.03793 0.06355 0.07813 0.08208 0.08663 0.09520 0.09908 0.10621 0.11558 0.12758 0.13041 0.13467 0.13621 0.14306 0.14572 0.15054 0.15261 0.15904 0.16410 0.17031 0.17353 0.18376 0.18535 0.19046 0.19139 0.19478 0.19690 0.21261 0.21386 0.21883 0.22934 0.23252 0.23584 0.24100 0.24252 0.25822 0.26561 0.27047 0.27563 0.27724 0.29811 0.30210 0.30494 0.30985 0.31313 0.31473 0.32175 0.33014 0.34296 0.35028 0.36346 0.37049 0.37707 0.37903 0.38736 0.39910 0.40828 0.41606 0.42939 0.43510 0.43801 0.45122 0.45708 0.46778 0.47840 0.47909 0.49471 0.50139 0.50267 0.51058 0.51829 0.53297 0.53487 0.54623 0.55732 0.56358 0.58159 0.61042 0.61434 0.63641 0.65073 0.67510 0.67782 0.69024 0.74174 0.76129 0.79289 0.80391 0.80438 0.81855 0.84121 0.84754 0.86491 0.88357 0.90426 0.91948 0.93028 0.94230 0.94869 0.97070 0.97687 0.97892 0.99949 1.01261 1.01945 1.02864 1.03333 1.05238 1.06765 1.08902 1.11309 1.12231 1.12706 1.14323 1.16029 1.16985 1.17167 1.18095 1.19830 1.21695 1.25633 1.26859 1.30794 1.32563 1.39071 1.40924 1.46506 1.54793 1.56544 1.67728 5.14114 5.15287 5.28309 7.38584 22.38791 22.39372 22.48857 22.53297 22.56576 22.59490 22.62377 22.64827 22.66617 22.67858 22.68732 22.69024 31.43706 31.52255 41.45170 41.52102 191.62949 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.115929 -0.418163 -0.230716 -0.591853 -0.307704 -0.382657 -0.387119 -0.385540 -0.372090 -0.368470 -0.355862 -0.376392 -0.382175 -0.487716 -0.690648 0.170763 -0.092025 0.192403 0.193815 0.197864 0.194109 0.196513 0.197765 0.194357 0.188607 0.191116 0.191473 0.190683 0.214986 0.218854 0.217403 0.222717 0.209296 0.252127 0.252112 0.283181 0.255481 0.375189 0.325429 0.330838 0.256120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N N C C C C C C C C C C C C 0.115929 -0.042973 -0.230716 0.064413 -0.051584 0.003561 0.004854 0.008737 0.010874 0.014119 0.049807 0.059864 0.049838 0.016523 -0.151985 0.170763 -0.092025 0.00000 4.21312750e-01 -6.64262652e-01 -6.43169326e-01 2.38032370e+02 -1.05333706e+01 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